1-ethyl-2-{4-[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1H-1,3-benzodiazole

• ChemBase ID: 399631
• Molecular Formular: C22H23N7
• Molecular Mass: 385.46492
• Monoisotopic Mass: 385.20149377
• SMILES: c1(n2ncc(c2)C2=CCN(Cc3ncccn3)CC2)nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(nc2c1cccc2)n1ncc(c1)C1=CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C22H23N7/c1-2-28-20-7-4-3-6-19(20)26-22(28)29-15-18(14-25-29)17-8-12-27(13-9-17)16-21-23-10-5-11-24-21/h3-8,10-11,14-15H,2,9,12-13,16H2,1H3
• InChIKey: YUEWPYVQXIMMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{4-[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-{4-[1-(pyrimidin-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}-1,3-benzodiazole
• Synonyms: 1-ethyl-2-{4-[1-(pyrimidin-2-ylmethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9044664
• LogD (pH = 7.4): 3.3423557
• Log P: 3.351178
• Molar Refractivity: 114.6481 cm^3
• Polarizability: 44.151352 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -3.4
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5